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PUBCHEM-ZINC05385560

 MMsINC code: MMs03254632
Type: Neutral
Formula: C9H13N3O8S
SMILES:   S(OCC1OC(N2N=CC(=O)NC2=O)C(O)C1O)(=O)(=O)C
InChI:   InChI=1/C9H13N3O8S/c1-21(17,18)19-3-4-6(14)7(15)8(20-4)12-9(16)11-5(13)2-10-12/h2,4,6-8,14-15H,3H2,1H3,(H,11,13,16)/t4-,6-,7+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=92.0947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.282 g/mol  logS: -0.40659  SlogP: -3.0531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149184  Sterimol/B1: 2.2105  Sterimol/B2: 3.2471  Sterimol/B3: 4.78726
  Sterimol/B4: 7.73237  Sterimol/L: 13.7717 
 
 Surface and Volume Properties
  Accessible surface: 503.371  Positive charged surface: 300.918  Negative charged surface: 202.453  Volume: 239.75
  Hydrophobic surface: 172.962  Hydrophilic surface: 330.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.